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Mostrant resultats 39 a 58 de 120
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12-d’abril-2016
Effect of Cyclic Topology on Charge-Transfer Properties of Organic Molecular Semiconductors: The Case of Cycloparaphenylene Molecules
Sancho-Garcia, Juan-Carlos
;
Moral, Mónica
;
Pérez-Jiménez, Ángel J.
27-de desembre-2021
Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew’s Ladder of Density-Functional Approximations
Brémond, Éric
;
Tognetti, Vincent
;
Chermette, Henry
, et al
6-d’abril-2023
Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground states
Sandoval-Salinas, María Eugenia
;
Bernabeu-Cabañero, Raúl
;
Pérez-Jiménez, Ángel J.
, et al
3-de novembre-2019
Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy
San-Fabián, Emilio
;
Sancho-Garcia, Juan-Carlos
28-de juliol-2022
Establishing design strategies for emissive materials with inverted singlet-triplet energy gap (INVEST): A computational perspective on how symmetry rules the interplay between triplet harvesting and light emission
Ricci, Gaetano
;
Sancho-Garcia, Juan-Carlos
;
Olivier, Yoann
31-de juliol-2019
Exchange Rules for Diradical π-Conjugated Hydrocarbons
Ortiz-Cano, Ricardo
;
Boto, Roberto A.
;
García-Martínez, Noel
, et al
23-de gener-2023
Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions
Sandoval-Salinas, María Eugenia
;
Brémond, Éric
;
Pérez-Jiménez, Ángel J.
, et al
11-de maig-2012
Extending the applicalibility of the PBE0-DH double-hybrid model to weak interactions
Sancho-Garcia, Juan-Carlos
28-de setembre-2015
Extracting dimer structures from simulations of organic-based materials using QM/MM methods
Pérez-Jiménez, Ángel J.
;
Sancho-Garcia, Juan-Carlos
4-de març-2019
Formation of Cyclophane Macrocycles in Carbazole-Based Biradicaloids: Impact of the Dicyanomethylene Substitution Position
Badía-Domínguez, Irene
;
Pérez-Guardiola, Andrés
;
Sancho-Garcia, Juan-Carlos
, et al
8-de gener-2019
From cyclic nanorings to single-walled carbon nanotubes: disclosing the evolution of their electronic structure with the help of theoretical methods
Pérez-Guardiola, Andrés
;
Ortiz-Cano, Ricardo
;
Sandoval-Salinas, María Eugenia
, et al
19-de gener-2022
Frustrated magnetic interactions in a cyclacene crystal
Ortiz-Cano, Ricardo
;
Sancho-Garcia, Juan-Carlos
;
Fernández-Rossier, Joaquín
5-de febrer-2019
Highly emissive excitons with reduced exchange energy in thermally activated delayed fluorescent molecules
Pershin, Anton
;
Hall, David
;
Lemaur, Vincent
, et al
11-de març-2023
Impact of Di- and Poly-Radical Characters on the Relative Energy of the Doubly Excited and La States of Linear Acenes and Cyclacenes
Dai, Yasi
;
Sancho-Garcia, Juan-Carlos
;
Negri, Fabrizia
2018
Implementación y evaluación del método POGIL en la facultad de Ciencias
López-Bernabeu, Sara
;
Molina Jaldo, Eva Violeta
;
Sancho-Garcia, Juan-Carlos
, et al
22-de febrer-2016
Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell Systems
Sancho-Garcia, Juan-Carlos
;
Pérez-Jiménez, Ángel J.
;
Savarese, Marika
, et al
18-de maig-2015
Intra- and Intermolecular Dispersion Interactions in [n]Cycloparaphenylenes: Do They Influence Their Structural and Electronic Properties?
Climent-Medina, José-Vicente
;
Pérez-Jiménez, Ángel J.
;
Moral, Mónica
, et al
10-d’abril-2020
Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods
Salvitti, Giovanna
;
Negri, Fabrizia
;
Pérez-Jiménez, Ángel J.
, et al
20-de juny-2013
Is There Still Room for Parameter Free Double Hybrids? Performances of PBE0-DH and B2PLYP over Extended Benchmark Sets
Bousquet, Diane
;
Brémond, Éric
;
Sancho-Garcia, Juan-Carlos
, et al
10-de maig-2021
Large magnetic exchange coupling in rhombus-shaped nanographenes with zigzag periphery
Mishra, Shantanu
;
Yao, Xuelin
;
Chen, Qiang
, et al